ID: ALA5269381

Max Phase: Preclinical

Molecular Formula: C23H27ClN4O3

Molecular Weight: 442.95

Representations

Canonical SMILES:  CCCCCn1c(N2CCC[C@H](C(=O)O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C23H27ClN4O3/c1-2-3-4-12-27-20(26-11-5-6-17(14-26)22(30)31)13-21(29)28-15-19(25-23(27)28)16-7-9-18(24)10-8-16/h7-10,13,15,17H,2-6,11-12,14H2,1H3,(H,30,31)/t17-/m0/s1

Standard InChI Key:  YIBXDLYMOHCJJP-KRWDZBQOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.95

Molecular Weight (Monoisotopic): 442.1772

AlogP: 4.31

#Rotatable Bonds: 7

Polar Surface Area: 79.84

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.75

CX Basic pKa: 5.23

CX LogP: 3.50

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.35

References

1. Wu X, Yang X, Liang Q, Xue X, Huang J, Wang J, Xu Y, Tong R, Liu M, Zhou Q, Shi J..  (2021)  Drugs for the treatment of glaucoma: Targets, structure-activity relationships and clinical research.,  226  [PMID:34536672] [10.1016/j.ejmech.2021.113842]

Source

Source(1):

• Scientific Literature